(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate

C18H15NO5 — CID 21204069

IUPAC(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
SMILESCC(N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C18H15NO5/c1-11(19)18(21)24-13-7-8-14-15(9-13)22-10-16(17(14)20)23-12-5-3-2-4-6-12/h2-11H,19H2,1H3
InChIKeyQDPHDMMWINZJGT-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.84
Rot. Bonds4

About (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate

(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate (PubChem CID 21204069) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate.

Molecular Properties

Compound Name(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
PubChem CID21204069
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
SMILESCC(N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C18H15NO5/c1-11(19)18(21)24-13-7-8-14-15(9-13)22-10-16(17(14)20)23-12-5-3-2-4-6-12/h2-11H,19H2,1H3
InChIKeyQDPHDMMWINZJGT-UHFFFAOYSA-N
XLogP2.84
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3841465
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate?
The IUPAC name of (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate (CID 21204069) is (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate.
What is the SMILES notation for (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate?
The canonical SMILES for (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate is CC(N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1.
What is the InChIKey of (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate?
The InChIKey is QDPHDMMWINZJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11(19)18(21)24-13-7-8-14-15(9-13)22-10-16(17(14)20)23-12-5-3-2-4-6-12/h2-11H,19H2,1H3.
What are the key properties of (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate?
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate has a molecular weight of 325.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate is sourced from PubChem (CID 21204069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).